MMsINC Database Search


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MMsINC code: MMs00850974

Type: Neutral
Formula: C₁₆H₂₃N₃O₃S

SMILES:

S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NC(C)C)(C)C

InChI:

InChI=1/C16H23N3O3S/c1-11(2)17-15(20)10-16(3,4)9-14-18-12-7-5-6-8-13(12)23(21,22)19-14/h5-8,11H,9-10H2,1-4H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6191 kcal/mol

Physical Properties
Molecular Weight: 337.444 g/mol	logS: -3.90623	SlogP: 2.3395	Reactive groups: 0

Topological Properties
Globularity: 0.0535599	Sterimol/B1: 2.59009	Sterimol/B2: 4.34814	Sterimol/B3: 4.59077
Sterimol/B4: 5.20808	Sterimol/L: 16.714

Surface and Volume Properties
Accessible surface: 576.208	Positive charged surface: 346.265	Negative charged surface: 229.943	Volume: 312.625
Hydrophobic surface: 378.599	Hydrophilic surface: 197.609

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.